10821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 2 3 7 4 9 5 10 6 11 6 12 13 8 14 2 1 1 1 1 2 1 2 1 1 1 1 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 0.5386 -0.1589 -0.1589 -1.5537 -1.5538 -2.2511 1.9676 3.1703 0.3703 0.3703 -2.0969 -2.0971 -3.3372 4.2352 -0.0001 1.2079 -1.2082 1.2081 -1.208 0.0001 -0.0001 0.0002 2.1579 -2.1582 2.1486 -2.1484 0.0001 0.0003 0 0 0 0 0 0 0 0 -0.0001 0 0 0 0.0001 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A4500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.5252 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 8718532879458587982 13024252 1 15482953856227462447 14325111 11 9295299334844430338 16714656 1 9295289443165437081 20645464 45 12035733162716885468 20871998 184 10954039051638316129 21040471 1 9294750682525979015 23235685 24 9006789669743734735 23402655 69 9005959479221913491 23552423 10 10951465112350288266 29004967 10 14851605462206895848 369184 2 8862943861963722164 5084963 1 7853571309692262782 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 164.64 3.64 1.35 0.62 2.59 0 0 0 0 -0.62 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 340.409 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 89.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 0.07 10 0.15 11 0.15 12 0.15 13 0.15 14 0.18 2 -0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.07 8 -0.18 9 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 8 hydrophobe 6 1 2 3 4 5 6 rings 8 0 0 0 0 0 0 0 1 1